N-[2-(dimethylamino)ethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 581780
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-13-23(14-16(2)25-15)20(19(24)21-9-10-22(3)4)11-17-7-5-6-8-18(17)12-20/h5-8,15-16H,9-14H2,1-4H3,(H,21,24)/t15-,16+
• InChIKey: ZKFIDCFOSBIPPP-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.648487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1082737
• LogD (pH = 7.4): 0.8302435
• Log P: 2.0591173
• 摩尔折射率: 101.11 cm^3
• 极化性: 39.605476 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5